REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1n3g_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTMNITSKQM EITPAIRQHV ADRLAKLEKW QTHLINPHII LSKEPQGFVA DATA SEQUENCE DATINTPNGV LVASGKHEDM YTAINELINK LERQLNKLQH KGEARRAATS DATA SEQUENCE VKDANFVEEV EEE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.486 4.480 0.010 0.000 0.227 1 M C 0.000 176.297 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 T N 0.073 114.614 114.554 -0.022 0.000 3.055 2 T HA -0.141 4.194 4.350 -0.025 0.000 0.265 2 T C 0.559 175.230 174.700 -0.048 0.000 1.111 2 T CA 0.970 63.048 62.100 -0.036 0.000 1.118 2 T CB 0.355 69.193 68.868 -0.051 0.000 0.909 2 T HN 0.237 8.463 8.240 -0.024 0.000 0.501 3 M N 0.369 119.940 119.600 -0.050 0.000 3.844 3 M HA -0.418 4.035 4.480 -0.044 0.000 0.160 3 M C -2.594 173.655 176.300 -0.084 0.000 1.495 3 M CA 0.922 56.191 55.300 -0.050 0.000 1.034 3 M CB -1.343 31.241 32.600 -0.026 0.000 1.329 3 M HN -0.294 7.926 8.290 -0.042 0.044 0.375 4 N N 3.804 122.414 118.700 -0.151 0.000 2.485 4 N HA 0.280 4.918 4.740 -0.170 0.000 0.243 4 N C -1.899 173.528 175.510 -0.138 0.000 0.987 4 N CA -0.217 52.687 53.050 -0.243 0.000 0.940 4 N CB 2.006 40.121 38.487 -0.620 0.000 1.122 4 N HN 0.185 8.474 8.380 -0.151 0.000 0.509 5 I N 3.434 123.976 120.570 -0.047 0.000 2.359 5 I HA 0.594 5.017 4.170 0.044 -0.226 0.284 5 I C -0.316 175.827 176.117 0.045 0.000 1.018 5 I CA -1.320 59.991 61.300 0.019 0.000 1.173 5 I CB 0.190 38.200 38.000 0.017 0.000 1.326 5 I HN 0.293 8.472 8.210 -0.051 0.000 0.462 6 T N 4.385 118.997 114.554 0.096 0.000 2.963 6 T HA 0.290 4.671 4.350 0.052 0.000 0.328 6 T C -0.121 174.604 174.700 0.042 0.000 1.048 6 T CA -1.499 60.650 62.100 0.081 0.000 1.033 6 T CB 1.293 70.245 68.868 0.141 0.000 1.010 6 T HN 0.008 8.334 8.240 0.142 0.000 0.469 7 S N 5.741 121.448 115.700 0.011 0.000 2.672 7 S HA 0.011 4.462 4.470 -0.032 0.000 0.276 7 S C -0.167 174.415 174.600 -0.030 0.000 1.207 7 S CA 0.039 58.225 58.200 -0.024 0.000 1.002 7 S CB 1.496 64.671 63.200 -0.043 0.000 0.998 7 S HN 0.273 8.591 8.310 0.013 0.000 0.542 8 K N 2.669 123.039 120.400 -0.052 0.000 1.995 8 K HA -0.166 4.135 4.320 -0.033 0.000 0.217 8 K C 1.329 177.905 176.600 -0.039 0.000 1.030 8 K CA 2.237 58.497 56.287 -0.045 0.000 0.971 8 K CB 0.432 32.899 32.500 -0.055 0.000 0.775 8 K HN 0.078 8.285 8.250 -0.072 0.000 0.446 9 Q N -1.943 117.828 119.800 -0.050 0.000 2.396 9 Q HA -0.058 4.267 4.340 -0.025 0.000 0.220 9 Q C -0.018 175.959 176.000 -0.039 0.000 0.900 9 Q CA 0.967 56.749 55.803 -0.036 0.000 0.925 9 Q CB 0.167 28.886 28.738 -0.031 0.000 1.065 9 Q HN 0.146 8.377 8.270 -0.066 0.000 0.535 10 M N 3.870 123.427 119.600 -0.072 0.000 2.319 10 M HA 0.054 4.516 4.480 -0.030 0.000 0.343 10 M C -1.690 174.580 176.300 -0.049 0.000 1.364 10 M CA -1.177 54.080 55.300 -0.073 0.000 1.292 10 M CB -0.209 32.280 32.600 -0.185 0.000 1.432 10 M HN -0.355 7.875 8.290 -0.099 0.000 0.448 11 E N 3.750 123.944 120.200 -0.011 0.000 2.563 11 E HA -0.186 4.163 4.350 -0.002 0.000 0.260 11 E C -0.904 175.708 176.600 0.020 0.000 1.391 11 E CA -0.035 56.368 56.400 0.004 0.000 1.079 11 E CB 0.379 30.087 29.700 0.014 0.000 0.984 11 E HN -0.420 7.938 8.360 -0.003 0.000 0.563 12 I N -1.289 119.300 120.570 0.031 0.000 2.301 12 I HA 0.146 4.354 4.170 0.064 0.000 0.292 12 I C 0.297 176.451 176.117 0.062 0.000 1.046 12 I CA -1.637 59.694 61.300 0.052 0.000 1.282 12 I CB -2.320 35.708 38.000 0.047 0.000 1.409 12 I HN 0.015 8.240 8.210 0.025 0.000 0.484 13 T N 4.796 119.401 114.554 0.084 0.000 2.868 13 T HA 0.362 4.747 4.350 0.058 0.000 0.292 13 T C 0.039 174.790 174.700 0.084 0.000 1.028 13 T CA -2.727 59.419 62.100 0.077 0.000 1.059 13 T CB 0.759 69.676 68.868 0.081 0.000 0.991 13 T HN -0.078 8.225 8.240 0.105 0.000 0.531 14 P HA -0.261 4.199 4.420 0.068 0.000 0.216 14 P C 1.065 178.430 177.300 0.109 0.000 1.153 14 P CA 2.630 65.774 63.100 0.073 0.000 0.858 14 P CB -0.371 31.361 31.700 0.054 0.000 0.789 15 A N -3.138 119.757 122.820 0.124 0.000 1.873 15 A HA -0.188 4.269 4.320 0.228 0.000 0.215 15 A C 2.634 180.415 177.584 0.328 0.000 1.186 15 A CA 2.820 54.988 52.037 0.219 0.000 0.616 15 A CB -0.311 18.758 19.000 0.116 0.000 0.823 15 A HN -0.048 8.143 8.150 0.087 0.011 0.442 16 I N -1.196 119.543 120.570 0.282 0.000 2.202 16 I HA -0.538 3.841 4.170 0.348 0.000 0.242 16 I C 1.523 177.756 176.117 0.194 0.000 1.091 16 I CA 3.984 65.452 61.300 0.281 0.000 1.368 16 I CB -0.153 37.998 38.000 0.251 0.000 1.058 16 I HN -0.583 7.749 8.210 0.202 0.000 0.410 17 R N -0.519 120.067 120.500 0.143 0.000 2.096 17 R HA -0.467 3.927 4.340 0.089 0.000 0.240 17 R C 2.302 178.658 176.300 0.093 0.000 1.139 17 R CA 3.589 59.749 56.100 0.100 0.000 0.952 17 R CB -0.825 29.520 30.300 0.075 0.000 0.854 17 R HN 0.502 8.744 8.270 0.138 0.111 0.436 18 Q N -2.066 117.800 119.800 0.110 0.000 2.167 18 Q HA -0.233 4.141 4.340 0.057 0.000 0.202 18 Q C 2.776 178.820 176.000 0.074 0.000 0.970 18 Q CA 2.516 58.372 55.803 0.087 0.000 0.855 18 Q CB -0.542 28.258 28.738 0.103 0.000 0.911 18 Q HN -0.435 7.913 8.270 0.129 0.000 0.438 19 H N 1.467 120.502 119.070 -0.058 0.000 2.256 19 H HA -0.273 4.152 4.556 -0.218 0.000 0.299 19 H C 2.514 177.781 175.328 -0.101 0.000 1.071 19 H CA 3.985 59.926 56.048 -0.177 0.000 1.280 19 H CB 0.001 29.549 29.762 -0.356 0.000 1.370 19 H HN -0.569 7.712 8.280 0.215 0.128 0.490 20 V N -1.045 118.911 119.914 0.070 0.000 2.332 20 V HA -0.507 3.611 4.120 -0.004 0.000 0.248 20 V C 0.574 176.666 176.094 -0.004 0.000 1.055 20 V CA 3.743 66.057 62.300 0.022 0.000 1.038 20 V CB -0.168 31.686 31.823 0.052 0.000 0.651 20 V HN -0.233 8.042 8.190 0.141 0.000 0.450 21 A N -0.382 122.444 122.820 0.011 0.000 1.873 21 A HA -0.399 3.924 4.320 0.005 0.000 0.218 21 A C 1.893 179.467 177.584 -0.016 0.000 1.193 21 A CA 3.299 55.338 52.037 0.003 0.000 0.629 21 A CB -1.116 17.892 19.000 0.015 0.000 0.826 21 A HN -0.054 8.116 8.150 0.033 0.000 0.447 22 D N -1.920 118.457 120.400 -0.038 0.000 2.144 22 D HA -0.284 4.336 4.640 -0.033 0.000 0.199 22 D C 2.643 178.909 176.300 -0.057 0.000 0.984 22 D CA 3.696 57.663 54.000 -0.055 0.000 0.834 22 D CB -0.069 40.674 40.800 -0.095 0.000 0.955 22 D HN -0.469 7.877 8.370 -0.039 0.000 0.465 23 R N -0.608 119.846 120.500 -0.076 0.000 2.066 23 R HA -0.182 4.123 4.340 -0.058 0.000 0.232 23 R C 2.579 178.866 176.300 -0.021 0.000 1.131 23 R CA 1.856 57.920 56.100 -0.059 0.000 0.955 23 R CB -0.546 29.707 30.300 -0.079 0.000 0.851 23 R HN -0.598 7.521 8.270 -0.093 0.095 0.432 24 L N -0.724 120.489 121.223 -0.017 0.000 2.141 24 L HA -0.271 4.066 4.340 -0.004 0.000 0.209 24 L C 1.727 178.605 176.870 0.014 0.000 1.094 24 L CA 1.574 56.413 54.840 -0.002 0.000 0.763 24 L CB -1.241 40.816 42.059 -0.003 0.000 0.908 24 L HN 0.490 8.597 8.230 -0.022 0.109 0.437 25 A N -0.814 122.011 122.820 0.008 0.000 1.851 25 A HA -0.329 4.001 4.320 0.016 0.000 0.216 25 A C 2.732 180.333 177.584 0.028 0.000 1.195 25 A CA 2.952 54.997 52.037 0.014 0.000 0.622 25 A CB -0.709 18.293 19.000 0.003 0.000 0.831 25 A HN 0.210 8.260 8.150 -0.003 0.098 0.444 26 K N -0.689 119.729 120.400 0.030 0.000 2.057 26 K HA -0.196 4.145 4.320 0.036 0.000 0.206 26 K C 2.430 179.099 176.600 0.114 0.000 1.050 26 K CA 2.052 58.370 56.287 0.051 0.000 0.935 26 K CB -0.091 32.434 32.500 0.042 0.000 0.715 26 K HN -0.669 7.590 8.250 0.015 0.000 0.439 27 L N -1.925 119.379 121.223 0.135 0.000 2.456 27 L HA -0.205 4.433 4.340 0.497 0.000 0.224 27 L C 1.085 178.070 176.870 0.193 0.000 1.148 27 L CA 2.030 57.008 54.840 0.231 0.000 0.825 27 L CB -0.065 42.035 42.059 0.067 0.000 0.937 27 L HN -0.128 8.151 8.230 0.080 0.000 0.450 28 E N -0.221 120.044 120.200 0.109 0.000 2.333 28 E HA -0.327 4.072 4.350 0.082 0.000 0.198 28 E C 0.472 177.125 176.600 0.089 0.000 1.007 28 E CA 1.931 58.381 56.400 0.084 0.000 0.845 28 E CB -0.346 29.385 29.700 0.052 0.000 0.766 28 E HN -0.550 7.674 8.360 0.084 0.186 0.507 29 K N -3.151 117.305 120.400 0.094 0.000 2.440 29 K HA 0.113 4.447 4.320 0.022 0.000 0.206 29 K C 0.126 176.746 176.600 0.033 0.000 1.025 29 K CA -1.134 55.176 56.287 0.037 0.000 1.135 29 K CB 0.128 32.623 32.500 -0.007 0.000 0.856 29 K HN -0.814 7.450 8.250 0.116 0.055 0.502 30 W N -0.211 121.061 121.300 -0.046 0.000 2.093 30 W HA -0.066 4.568 4.660 -0.042 0.000 0.352 30 W C 0.684 177.158 176.519 -0.075 0.000 1.294 30 W CA 0.282 57.598 57.345 -0.048 0.000 1.290 30 W CB 0.973 30.413 29.460 -0.033 0.000 1.149 30 W HN -0.359 7.834 8.180 0.308 0.172 0.606 31 Q N 3.995 123.900 119.800 0.176 0.000 3.107 31 Q HA -0.168 4.146 4.340 -0.043 0.000 0.268 31 Q C -0.926 175.159 176.000 0.143 0.000 1.382 31 Q CA 1.642 57.493 55.803 0.080 0.000 0.927 31 Q CB -1.677 27.081 28.738 0.034 0.000 1.755 31 Q HN 0.394 8.702 8.270 0.064 0.000 0.545 32 T N 0.748 115.339 114.554 0.062 0.000 3.384 32 T HA 0.086 4.483 4.350 0.079 0.000 0.151 32 T C -0.629 174.067 174.700 -0.008 0.000 0.896 32 T CA -0.412 61.726 62.100 0.064 0.000 0.896 32 T CB 1.373 70.310 68.868 0.116 0.000 1.319 32 T HN 0.485 8.666 8.240 0.009 0.064 0.293 33 H N -3.637 115.480 119.070 0.077 0.000 1.798 33 H HA -0.069 4.517 4.556 0.050 0.000 0.115 33 H C -1.743 173.609 175.328 0.039 0.000 0.767 33 H CA 0.881 56.959 56.048 0.050 0.000 0.412 33 H CB 0.565 30.349 29.762 0.036 0.000 0.314 33 H HN -0.041 8.301 8.280 0.102 0.000 0.208 34 L N -2.000 119.314 121.223 0.151 0.000 3.516 34 L HA -0.390 3.990 4.340 0.067 0.000 0.541 34 L C -0.353 176.560 176.870 0.073 0.000 1.005 34 L CA 1.166 56.057 54.840 0.086 0.000 1.063 34 L CB -2.024 40.071 42.059 0.060 0.000 0.909 34 L HN -0.083 8.233 8.230 0.143 0.000 0.647 35 I N -1.515 119.087 120.570 0.053 0.000 2.681 35 I HA -0.039 4.149 4.170 0.029 0.000 0.247 35 I C 0.268 176.390 176.117 0.009 0.000 1.091 35 I CA 1.833 63.149 61.300 0.027 0.000 1.442 35 I CB 1.388 39.395 38.000 0.011 0.000 1.219 35 I HN -0.455 7.788 8.210 0.055 0.000 0.451 36 N N -1.520 117.186 118.700 0.011 0.000 3.044 36 N HA 0.568 5.289 4.740 -0.032 0.000 0.254 36 N C -2.290 173.221 175.510 0.002 0.000 1.253 36 N CA -2.856 50.191 53.050 -0.004 0.000 0.944 36 N CB 1.405 39.904 38.487 0.020 0.000 1.217 36 N HN -0.633 7.760 8.380 0.022 0.000 0.498 37 P HA 0.093 4.526 4.420 0.022 0.000 0.277 37 P C -1.876 175.411 177.300 -0.021 0.000 1.354 37 P CA -0.086 63.012 63.100 -0.004 0.000 0.891 37 P CB -0.757 30.936 31.700 -0.010 0.000 1.058 38 H N 7.813 126.879 119.070 -0.006 0.000 2.741 38 H HA 0.464 5.218 4.556 -0.005 -0.201 0.282 38 H C -0.939 174.384 175.328 -0.010 0.000 1.122 38 H CA -1.154 54.890 56.048 -0.007 0.000 1.293 38 H CB 1.171 30.928 29.762 -0.008 0.000 1.415 38 H HN 0.960 9.223 8.280 0.142 0.101 0.472 39 I N 6.550 127.193 120.570 0.122 0.000 2.297 39 I HA 0.033 4.241 4.170 0.064 0.000 0.291 39 I C -1.458 174.708 176.117 0.082 0.000 1.033 39 I CA -2.273 59.074 61.300 0.077 0.000 1.253 39 I CB -0.870 37.154 38.000 0.040 0.000 1.396 39 I HN 1.159 9.293 8.210 0.066 0.115 0.476 40 I N 8.968 129.570 120.570 0.053 0.000 2.371 40 I HA 0.158 4.475 4.170 0.030 -0.129 0.282 40 I C -2.086 174.020 176.117 -0.019 0.000 1.031 40 I CA -0.925 60.386 61.300 0.018 0.000 1.180 40 I CB 0.880 38.876 38.000 -0.008 0.000 1.336 40 I HN 1.093 9.218 8.210 0.043 0.111 0.467 41 L N 9.124 130.325 121.223 -0.037 0.000 2.277 41 L HA 0.688 5.131 4.340 -0.085 -0.154 0.284 41 L C -1.724 175.016 176.870 -0.217 0.000 1.028 41 L CA -1.156 53.628 54.840 -0.094 0.000 0.835 41 L CB 1.137 43.178 42.059 -0.029 0.000 1.215 41 L HN -0.208 8.010 8.230 -0.019 0.000 0.425 42 S N 6.716 122.244 115.700 -0.287 0.000 2.664 42 S HA 0.337 4.621 4.470 -0.309 0.000 0.304 42 S C -1.927 172.297 174.600 -0.627 0.000 1.099 42 S CA -1.070 56.924 58.200 -0.343 0.000 1.003 42 S CB 2.617 65.707 63.200 -0.184 0.000 1.092 42 S HN 0.815 8.990 8.310 -0.224 0.000 0.525 43 K N 2.112 122.214 120.400 -0.496 0.000 2.293 43 K HA 0.121 4.023 4.320 -0.696 0.000 0.267 43 K C -1.350 175.202 176.600 -0.080 0.000 1.010 43 K CA -0.808 55.238 56.287 -0.402 0.000 0.875 43 K CB 1.070 33.486 32.500 -0.140 0.000 1.106 43 K HN 0.273 8.335 8.250 -0.314 0.000 0.450 44 E N 6.476 126.689 120.200 0.023 0.000 2.202 44 E HA 0.445 4.799 4.350 0.007 0.000 0.272 44 E C -0.799 175.843 176.600 0.071 0.000 0.951 44 E CA -3.038 53.383 56.400 0.035 0.000 0.813 44 E CB 2.035 31.750 29.700 0.025 0.000 1.151 44 E HN -0.330 8.083 8.360 0.089 0.000 0.398 45 P HA -0.251 4.192 4.420 0.038 0.000 0.216 45 P C 0.487 177.807 177.300 0.034 0.000 1.167 45 P CA 2.425 65.546 63.100 0.034 0.000 0.914 45 P CB 0.203 31.913 31.700 0.017 0.000 0.793 46 Q N -0.449 119.367 119.800 0.026 0.000 2.579 46 Q HA 0.155 4.496 4.340 0.002 0.000 0.344 46 Q C -0.847 175.165 176.000 0.020 0.000 0.997 46 Q CA -1.436 54.374 55.803 0.011 0.000 0.991 46 Q CB -0.155 28.583 28.738 0.001 0.000 1.279 46 Q HN 0.092 8.377 8.270 0.024 0.000 0.420 47 G N -2.980 105.856 108.800 0.061 0.000 2.428 47 G HA2 -0.206 3.856 3.960 0.080 0.000 0.681 47 G HA3 -0.206 3.790 3.960 0.061 0.000 0.681 47 G C -1.997 173.047 174.900 0.240 0.000 1.340 47 G CA -0.738 44.425 45.100 0.104 0.000 0.915 47 G HN -0.533 7.721 8.290 0.076 0.082 0.645 48 F N 0.265 120.233 119.950 0.030 0.000 2.459 48 F HA 0.016 4.559 4.527 0.026 0.000 0.346 48 F C -0.496 175.329 175.800 0.041 0.000 1.128 48 F CA -0.673 57.351 58.000 0.039 0.000 1.268 48 F CB 1.699 40.733 39.000 0.058 0.000 1.161 48 F HN 0.579 8.941 8.300 0.346 0.146 0.583 49 V N 4.162 124.079 119.914 0.004 0.000 2.275 49 V HA 0.107 4.257 4.120 0.049 0.000 0.272 49 V C -2.198 173.881 176.094 -0.024 0.000 1.028 49 V CA -0.846 61.451 62.300 -0.006 0.000 0.810 49 V CB -0.896 30.900 31.823 -0.046 0.000 1.043 49 V HN 0.931 8.880 8.190 -0.213 0.113 0.453 50 A N 8.245 131.091 122.820 0.044 0.000 2.506 50 A HA 0.173 4.503 4.320 0.017 0.000 0.320 50 A C -1.515 176.080 177.584 0.019 0.000 1.424 50 A CA -1.301 50.761 52.037 0.041 0.000 1.044 50 A CB 0.480 19.533 19.000 0.088 0.000 1.140 50 A HN 0.215 8.415 8.150 0.083 0.000 0.538 51 D N 6.117 126.516 120.400 -0.000 0.000 2.485 51 D HA 0.273 5.015 4.640 -0.002 -0.104 0.221 51 D C -1.724 174.579 176.300 0.005 0.000 1.112 51 D CA -0.848 53.149 54.000 -0.004 0.000 0.911 51 D CB 0.299 41.087 40.800 -0.020 0.000 1.019 51 D HN 0.617 8.889 8.370 -0.013 0.091 0.516 52 A N 5.242 128.066 122.820 0.007 0.000 2.341 52 A HA 0.581 5.063 4.320 0.033 -0.143 0.326 52 A C -1.262 176.329 177.584 0.012 0.000 1.402 52 A CA -1.600 50.446 52.037 0.015 0.000 0.957 52 A CB 1.354 20.355 19.000 0.002 0.000 1.151 52 A HN 0.838 8.989 8.150 0.002 0.000 0.533 53 T N 7.369 121.945 114.554 0.036 0.000 2.832 53 T HA 0.354 4.823 4.350 0.010 -0.113 0.313 53 T C -1.079 173.656 174.700 0.059 0.000 1.035 53 T CA -0.911 61.210 62.100 0.033 0.000 0.950 53 T CB -0.649 68.230 68.868 0.018 0.000 0.984 53 T HN 1.006 9.196 8.240 0.063 0.088 0.486 54 I N 6.712 127.298 120.570 0.026 0.000 2.385 54 I HA 0.082 4.410 4.170 0.041 -0.134 0.294 54 I C -1.279 174.855 176.117 0.028 0.000 0.988 54 I CA -1.095 60.220 61.300 0.025 0.000 1.265 54 I CB 1.664 39.663 38.000 -0.001 0.000 1.388 54 I HN 0.773 8.876 8.210 0.006 0.110 0.480 55 N N 6.527 125.249 118.700 0.037 0.000 2.521 55 N HA 0.160 5.026 4.740 0.031 -0.107 0.236 55 N C -0.880 174.653 175.510 0.039 0.000 1.067 55 N CA -0.461 52.610 53.050 0.035 0.000 0.939 55 N CB 1.140 39.650 38.487 0.038 0.000 1.201 55 N HN -0.061 8.230 8.380 0.038 0.112 0.511 56 T N 6.115 120.693 114.554 0.039 0.000 2.922 56 T HA 0.428 4.827 4.350 0.082 0.000 0.285 56 T C 0.024 174.759 174.700 0.058 0.000 1.005 56 T CA -2.847 59.289 62.100 0.060 0.000 1.061 56 T CB 1.605 70.505 68.868 0.053 0.000 1.007 56 T HN -0.278 7.980 8.240 0.030 0.000 0.502 57 P HA -0.081 4.355 4.420 0.028 0.000 0.220 57 P C 0.049 177.378 177.300 0.049 0.000 1.144 57 P CA 2.136 65.271 63.100 0.058 0.000 0.800 57 P CB 0.112 31.870 31.700 0.097 0.000 0.772 58 N N -4.344 114.389 118.700 0.056 0.000 2.405 58 N HA -0.010 4.753 4.740 0.039 0.000 0.175 58 N C -0.215 175.313 175.510 0.031 0.000 1.051 58 N CA 0.595 53.670 53.050 0.043 0.000 0.899 58 N CB 1.715 40.231 38.487 0.049 0.000 1.000 58 N HN -0.367 8.003 8.380 0.067 0.051 0.451 59 G N -3.192 105.625 108.800 0.029 0.000 2.570 59 G HA2 -0.114 3.856 3.960 0.018 0.000 0.072 59 G HA3 -0.114 3.856 3.960 0.017 0.000 0.072 59 G C -2.587 172.324 174.900 0.019 0.000 1.030 59 G CA 0.703 45.816 45.100 0.020 0.000 1.277 59 G HN -0.257 7.921 8.290 0.035 0.133 0.559 60 V N 0.698 120.619 119.914 0.012 0.000 2.610 60 V HA 0.372 4.686 4.120 0.014 -0.185 0.298 60 V C -1.113 174.980 176.094 -0.003 0.000 1.067 60 V CA -0.190 62.115 62.300 0.009 0.000 0.894 60 V CB 3.252 35.079 31.823 0.008 0.000 1.015 60 V HN -0.075 8.121 8.190 0.010 0.000 0.432 61 L N 7.780 128.997 121.223 -0.010 0.000 2.312 61 L HA 0.193 4.705 4.340 -0.034 -0.192 0.287 61 L C -0.696 176.155 176.870 -0.032 0.000 1.091 61 L CA -0.480 54.340 54.840 -0.033 0.000 0.846 61 L CB 0.433 42.456 42.059 -0.060 0.000 1.219 61 L HN 0.589 8.730 8.230 -0.003 0.087 0.439 62 V N 5.927 125.825 119.914 -0.028 0.000 2.353 62 V HA 0.268 4.585 4.120 -0.017 -0.208 0.264 62 V C -0.722 175.354 176.094 -0.031 0.000 1.049 62 V CA -1.005 61.281 62.300 -0.023 0.000 0.896 62 V CB -0.507 31.305 31.823 -0.017 0.000 1.025 62 V HN -0.080 8.094 8.190 -0.026 0.000 0.475 63 A N 9.822 132.623 122.820 -0.032 0.000 2.316 63 A HA 0.312 4.606 4.320 -0.044 0.000 0.311 63 A C -1.546 176.030 177.584 -0.014 0.000 1.339 63 A CA -0.890 51.126 52.037 -0.035 0.000 0.960 63 A CB 0.842 19.813 19.000 -0.049 0.000 1.152 63 A HN 1.121 9.137 8.150 -0.027 0.117 0.547 64 S N 5.813 121.507 115.700 -0.009 0.000 2.438 64 S HA 0.705 5.388 4.470 0.010 -0.207 0.316 64 S C -0.645 173.967 174.600 0.021 0.000 1.084 64 S CA -1.294 56.910 58.200 0.007 0.000 1.107 64 S CB 1.205 64.408 63.200 0.005 0.000 0.981 64 S HN 0.036 8.336 8.310 -0.016 0.000 0.466 65 G N 3.068 111.892 108.800 0.041 0.000 2.883 65 G HA2 0.253 4.246 3.960 0.056 0.000 0.285 65 G HA3 0.253 4.249 3.960 0.059 0.000 0.285 65 G C -2.537 172.430 174.900 0.112 0.000 1.526 65 G CA -0.382 44.757 45.100 0.065 0.000 1.062 65 G HN 0.036 8.351 8.290 0.042 0.000 0.550 66 K N 5.110 125.587 120.400 0.128 0.000 2.185 66 K HA 0.863 5.567 4.320 0.168 -0.284 0.269 66 K C -0.677 176.078 176.600 0.258 0.000 0.987 66 K CA -1.366 55.017 56.287 0.160 0.000 0.865 66 K CB 1.625 34.186 32.500 0.102 0.000 1.090 66 K HN 0.160 8.475 8.250 0.109 0.000 0.450 67 H N 4.529 123.660 119.070 0.102 0.000 3.081 67 H HA 0.143 4.727 4.556 0.047 0.000 0.322 67 H C -0.108 175.251 175.328 0.052 0.000 1.266 67 H CA 0.751 56.838 56.048 0.064 0.000 1.279 67 H CB 3.867 33.658 29.762 0.048 0.000 1.954 67 H HN -0.120 8.384 8.280 0.263 -0.067 0.530 68 E N 3.396 123.531 120.200 -0.108 0.000 2.160 68 E HA -0.283 4.045 4.350 -0.037 0.000 0.195 68 E C -0.914 175.609 176.600 -0.128 0.000 0.991 68 E CA 2.162 58.511 56.400 -0.085 0.000 0.810 68 E CB 0.120 29.746 29.700 -0.124 0.000 0.742 68 E HN 0.303 8.418 8.360 -0.408 0.000 0.466 69 D N 0.187 120.576 120.400 -0.019 0.000 2.280 69 D HA 0.112 4.615 4.640 -0.229 0.000 0.243 69 D C 0.479 176.662 176.300 -0.195 0.000 1.129 69 D CA -0.421 53.514 54.000 -0.108 0.000 0.848 69 D CB 1.164 41.984 40.800 0.034 0.000 1.107 69 D HN -0.388 8.053 8.370 0.160 0.026 0.471 70 M N 6.082 125.366 119.600 -0.527 0.000 2.080 70 M HA -0.381 3.796 4.480 -0.505 0.000 0.260 70 M C 0.469 176.826 176.300 0.095 0.000 1.068 70 M CA 3.846 58.864 55.300 -0.470 0.000 1.109 70 M CB -1.169 31.066 32.600 -0.607 0.000 1.342 70 M HN 0.450 8.367 8.290 -0.621 0.000 0.405 71 Y N -0.904 119.286 120.300 -0.184 0.000 2.352 71 Y HA -0.098 4.327 4.550 -0.209 0.000 0.292 71 Y C 2.583 178.487 175.900 0.006 0.000 1.136 71 Y CA 1.546 59.548 58.100 -0.163 0.000 1.227 71 Y CB -1.987 36.309 38.460 -0.274 0.000 0.991 71 Y HN 0.186 8.457 8.280 -0.016 0.000 0.545 72 T N 1.564 116.196 114.554 0.131 0.000 2.904 72 T HA -0.306 4.055 4.350 0.019 0.000 0.267 72 T C 1.536 176.252 174.700 0.027 0.000 1.059 72 T CA 4.331 66.448 62.100 0.028 0.000 1.137 72 T CB -0.508 68.337 68.868 -0.038 0.000 0.879 72 T HN -0.130 8.031 8.240 0.099 0.139 0.467 73 A N 1.793 124.690 122.820 0.128 0.000 1.930 73 A HA -0.258 4.145 4.320 0.138 0.000 0.217 73 A C 1.913 179.576 177.584 0.133 0.000 1.175 73 A CA 3.221 55.359 52.037 0.169 0.000 0.627 73 A CB -0.753 18.429 19.000 0.304 0.000 0.815 73 A HN -0.027 8.078 8.150 0.144 0.131 0.443 74 I N -2.752 117.912 120.570 0.158 0.000 2.202 74 I HA -0.522 3.714 4.170 0.110 0.000 0.242 74 I C 1.921 178.073 176.117 0.058 0.000 1.091 74 I CA 2.261 63.639 61.300 0.130 0.000 1.368 74 I CB -1.834 36.294 38.000 0.214 0.000 1.058 74 I HN -0.472 7.852 8.210 0.191 0.000 0.410 75 N N 0.676 119.407 118.700 0.052 0.000 2.062 75 N HA -0.327 4.396 4.740 -0.029 0.000 0.191 75 N C 2.443 177.940 175.510 -0.021 0.000 1.042 75 N CA 3.372 56.420 53.050 -0.004 0.000 0.845 75 N CB -0.235 38.252 38.487 -0.001 0.000 1.024 75 N HN -0.473 7.963 8.380 0.092 0.000 0.424 76 E N 0.058 120.239 120.200 -0.030 0.000 2.171 76 E HA -0.313 4.007 4.350 -0.049 0.000 0.197 76 E C 2.300 178.888 176.600 -0.020 0.000 0.997 76 E CA 2.497 58.873 56.400 -0.040 0.000 0.810 76 E CB -0.444 29.218 29.700 -0.064 0.000 0.738 76 E HN -0.216 8.124 8.360 -0.033 0.000 0.467 77 L N 0.195 121.417 121.223 -0.002 0.000 1.994 77 L HA -0.303 4.036 4.340 -0.003 0.000 0.208 77 L C 1.526 178.372 176.870 -0.040 0.000 1.071 77 L CA 3.295 58.132 54.840 -0.006 0.000 0.745 77 L CB 0.006 42.075 42.059 0.017 0.000 0.892 77 L HN -0.331 7.797 8.230 0.014 0.110 0.431 78 I N -2.292 118.249 120.570 -0.048 0.000 2.567 78 I HA -0.491 3.613 4.170 -0.110 0.000 0.257 78 I C 1.132 177.191 176.117 -0.096 0.000 1.184 78 I CA 2.645 63.894 61.300 -0.085 0.000 1.451 78 I CB -0.087 37.869 38.000 -0.074 0.000 1.089 78 I HN -0.470 7.721 8.210 -0.032 0.000 0.441 79 N N 1.232 119.894 118.700 -0.064 0.000 2.062 79 N HA -0.276 4.435 4.740 -0.049 0.000 0.191 79 N C 2.027 177.497 175.510 -0.067 0.000 1.042 79 N CA 2.751 55.768 53.050 -0.054 0.000 0.845 79 N CB -0.812 37.653 38.487 -0.036 0.000 1.024 79 N HN -0.425 7.779 8.380 -0.050 0.146 0.424 80 K N 0.153 120.518 120.400 -0.057 0.000 2.063 80 K HA -0.279 4.013 4.320 -0.046 0.000 0.208 80 K C 2.365 178.912 176.600 -0.089 0.000 1.048 80 K CA 2.326 58.580 56.287 -0.056 0.000 0.928 80 K CB -0.633 31.845 32.500 -0.036 0.000 0.713 80 K HN -0.557 7.665 8.250 -0.047 0.000 0.442 81 L N -0.992 120.160 121.223 -0.118 0.000 2.046 81 L HA -0.271 3.987 4.340 -0.137 0.000 0.208 81 L C 1.917 178.621 176.870 -0.276 0.000 1.077 81 L CA 2.993 57.729 54.840 -0.173 0.000 0.747 81 L CB -0.918 41.031 42.059 -0.183 0.000 0.896 81 L HN -0.257 7.903 8.230 -0.103 0.009 0.432 82 E N -0.915 119.096 120.200 -0.316 0.000 2.038 82 E HA -0.493 3.325 4.350 -0.887 0.000 0.195 82 E C 2.421 178.874 176.600 -0.244 0.000 1.000 82 E CA 4.237 60.369 56.400 -0.447 0.000 0.803 82 E CB -0.212 29.352 29.700 -0.228 0.000 0.750 82 E HN -0.306 7.912 8.360 -0.238 0.000 0.448 83 R N -1.446 118.987 120.500 -0.113 0.000 2.080 83 R HA -0.398 3.936 4.340 -0.010 0.000 0.236 83 R C 2.506 178.773 176.300 -0.055 0.000 1.137 83 R CA 3.432 59.502 56.100 -0.049 0.000 0.943 83 R CB -0.338 29.941 30.300 -0.035 0.000 0.846 83 R HN -0.482 7.723 8.270 -0.107 0.000 0.431 84 Q N -0.462 119.291 119.800 -0.078 0.000 2.226 84 Q HA -0.254 4.065 4.340 -0.034 0.000 0.204 84 Q C 2.386 178.350 176.000 -0.060 0.000 0.975 84 Q CA 3.068 58.836 55.803 -0.059 0.000 0.866 84 Q CB -0.048 28.652 28.738 -0.062 0.000 0.915 84 Q HN -0.400 7.814 8.270 -0.093 0.000 0.440 85 L N 0.280 121.426 121.223 -0.128 0.000 2.044 85 L HA -0.360 3.940 4.340 -0.067 0.000 0.205 85 L C 1.896 178.798 176.870 0.054 0.000 1.075 85 L CA 3.172 57.944 54.840 -0.114 0.000 0.747 85 L CB -0.025 41.786 42.059 -0.413 0.000 0.903 85 L HN 0.191 8.170 8.230 -0.194 0.134 0.435 86 N N -1.285 117.474 118.700 0.098 0.000 2.104 86 N HA -0.412 4.512 4.740 0.306 0.000 0.190 86 N C 2.204 177.781 175.510 0.111 0.000 1.024 86 N CA 3.351 56.513 53.050 0.187 0.000 0.853 86 N CB -0.392 38.190 38.487 0.158 0.000 1.008 86 N HN -0.079 8.307 8.380 0.012 0.000 0.424 87 K N 0.505 120.937 120.400 0.054 0.000 1.985 87 K HA -0.243 4.101 4.320 0.039 0.000 0.210 87 K C 2.792 179.457 176.600 0.108 0.000 1.047 87 K CA 2.780 59.101 56.287 0.057 0.000 0.932 87 K CB -0.281 32.233 32.500 0.023 0.000 0.716 87 K HN -0.693 7.567 8.250 0.029 0.007 0.439 88 L N -0.508 120.761 121.223 0.076 0.000 2.187 88 L HA -0.261 4.120 4.340 0.069 0.000 0.213 88 L C 1.922 178.851 176.870 0.099 0.000 1.100 88 L CA 2.547 57.432 54.840 0.075 0.000 0.765 88 L CB -0.004 42.085 42.059 0.050 0.000 0.904 88 L HN -0.343 7.918 8.230 0.051 0.000 0.437 89 Q N -4.295 115.583 119.800 0.130 0.000 2.354 89 Q HA -0.060 4.344 4.340 0.107 0.000 0.203 89 Q C -0.170 175.924 176.000 0.157 0.000 0.933 89 Q CA -0.078 55.807 55.803 0.137 0.000 0.901 89 Q CB 0.474 29.312 28.738 0.167 0.000 1.007 89 Q HN -0.434 7.773 8.270 0.136 0.144 0.495 90 H N 1.631 120.733 119.070 0.053 0.000 3.226 90 H HA -0.196 4.384 4.556 0.040 0.000 0.260 90 H C -0.385 174.963 175.328 0.033 0.000 0.967 90 H CA 1.190 57.263 56.048 0.041 0.000 1.435 90 H CB 0.030 29.815 29.762 0.038 0.000 1.533 90 H HN -0.460 7.806 8.280 0.251 0.164 0.525 91 K N 8.248 128.572 120.400 -0.126 0.000 3.307 91 K HA 0.149 4.373 4.320 -0.160 0.000 0.188 91 K C -1.646 174.873 176.600 -0.135 0.000 1.063 91 K CA -0.057 56.155 56.287 -0.126 0.000 0.949 91 K CB 0.831 33.313 32.500 -0.030 0.000 0.707 91 K HN -0.127 8.074 8.250 -0.082 0.000 0.441 92 G N 0.282 108.943 108.800 -0.231 0.000 3.418 92 G HA2 0.152 4.065 3.960 -0.077 0.000 0.325 92 G HA3 0.152 4.063 3.960 -0.082 0.000 0.325 92 G C -1.324 173.493 174.900 -0.139 0.000 1.556 92 G CA 0.504 45.527 45.100 -0.128 0.000 1.047 92 G HN -0.233 7.787 8.290 -0.450 0.000 0.500 93 E N 2.523 122.662 120.200 -0.102 0.000 2.595 93 E HA 0.043 4.369 4.350 -0.040 0.000 0.377 93 E C -1.697 174.880 176.600 -0.038 0.000 1.055 93 E CA 0.562 56.922 56.400 -0.066 0.000 0.722 93 E CB 0.463 30.110 29.700 -0.089 0.000 1.481 93 E HN -0.049 8.261 8.360 -0.084 0.000 0.392 94 A N 1.388 124.197 122.820 -0.019 0.000 2.293 94 A HA 0.320 4.771 4.320 -0.007 -0.136 0.302 94 A C -0.098 177.483 177.584 -0.006 0.000 1.119 94 A CA -1.142 50.891 52.037 -0.007 0.000 0.823 94 A CB 1.473 20.476 19.000 0.006 0.000 1.097 94 A HN -0.040 8.100 8.150 -0.016 0.000 0.491 95 R N 1.462 121.958 120.500 -0.007 0.000 2.540 95 R HA -0.206 4.131 4.340 -0.006 0.000 0.317 95 R C -0.206 176.088 176.300 -0.011 0.000 1.233 95 R CA 0.218 56.313 56.100 -0.008 0.000 1.003 95 R CB -0.883 29.411 30.300 -0.010 0.000 1.034 95 R HN 0.479 8.745 8.270 -0.006 0.000 0.483 96 R N 4.858 125.354 120.500 -0.007 0.000 2.523 96 R HA -0.120 4.213 4.340 -0.011 0.000 0.229 96 R C -0.723 175.572 176.300 -0.008 0.000 1.265 96 R CA 0.190 56.285 56.100 -0.008 0.000 1.081 96 R CB 1.393 31.691 30.300 -0.004 0.000 1.540 96 R HN -0.330 7.937 8.270 -0.005 0.000 0.560 97 A N -1.992 120.823 122.820 -0.008 0.000 5.100 97 A HA -0.230 4.086 4.320 -0.007 0.000 0.533 97 A C -1.678 175.900 177.584 -0.010 0.000 1.142 97 A CA 0.296 52.329 52.037 -0.007 0.000 0.463 97 A CB -0.757 18.241 19.000 -0.005 0.000 3.021 97 A HN 0.258 8.404 8.150 -0.007 0.000 0.487 98 A N -1.586 121.228 122.820 -0.009 0.000 6.366 98 A HA -0.244 4.070 4.320 -0.009 0.000 0.248 98 A C 0.607 178.182 177.584 -0.014 0.000 2.181 98 A CA 0.812 52.842 52.037 -0.011 0.000 0.702 98 A CB -0.981 18.012 19.000 -0.011 0.000 1.003 98 A HN 0.105 8.250 8.150 -0.008 0.000 0.367 99 T N 0.841 115.385 114.554 -0.016 0.000 3.160 99 T HA -0.170 4.168 4.350 -0.019 0.000 0.257 99 T C 0.716 175.400 174.700 -0.027 0.000 1.147 99 T CA 2.459 64.547 62.100 -0.020 0.000 1.064 99 T CB -0.173 68.683 68.868 -0.019 0.000 0.949 99 T HN 0.055 8.286 8.240 -0.015 0.000 0.526 100 S N 1.691 117.374 115.700 -0.027 0.000 2.602 100 S HA 0.137 4.580 4.470 -0.044 0.000 0.246 100 S C -0.554 174.024 174.600 -0.037 0.000 1.009 100 S CA -0.280 57.898 58.200 -0.036 0.000 1.052 100 S CB -0.830 62.351 63.200 -0.031 0.000 0.778 100 S HN -0.243 7.979 8.310 -0.022 0.075 0.455 101 V N 2.027 121.921 119.914 -0.033 0.000 2.949 101 V HA -0.016 4.089 4.120 -0.025 0.000 0.245 101 V C -0.538 175.534 176.094 -0.037 0.000 1.086 101 V CA 0.766 63.049 62.300 -0.028 0.000 1.097 101 V CB 1.244 33.055 31.823 -0.019 0.000 0.762 101 V HN -0.615 7.452 8.190 -0.031 0.104 0.470 102 K N 0.847 121.219 120.400 -0.047 0.000 2.686 102 K HA -0.059 4.236 4.320 -0.041 0.000 0.244 102 K C -0.882 175.656 176.600 -0.103 0.000 1.262 102 K CA 0.043 56.296 56.287 -0.057 0.000 1.199 102 K CB -2.083 30.385 32.500 -0.052 0.000 1.428 102 K HN -0.247 7.977 8.250 -0.044 0.000 0.247 103 D N 0.254 120.591 120.400 -0.105 0.000 2.548 103 D HA -0.040 4.412 4.640 -0.314 0.000 0.214 103 D C -1.308 174.940 176.300 -0.087 0.000 1.345 103 D CA -0.369 53.513 54.000 -0.197 0.000 0.945 103 D CB 1.165 41.837 40.800 -0.214 0.000 1.499 103 D HN 0.000 8.266 8.370 -0.063 0.066 0.579 104 A N 1.797 124.618 122.820 0.000 0.000 2.292 104 A HA -0.078 4.317 4.320 0.125 0.000 0.265 104 A C 0.119 177.906 177.584 0.338 0.000 1.133 104 A CA -0.440 51.733 52.037 0.226 0.000 0.807 104 A CB 1.097 20.332 19.000 0.393 0.000 1.102 104 A HN 0.105 8.198 8.150 -0.095 0.000 0.502 105 N N -0.680 118.169 118.700 0.249 0.000 2.670 105 N HA -0.135 4.695 4.740 0.150 0.000 0.296 105 N C -0.780 174.874 175.510 0.240 0.000 1.216 105 N CA 0.218 53.377 53.050 0.182 0.000 1.123 105 N CB -2.325 36.206 38.487 0.074 0.000 1.459 105 N HN 0.148 8.635 8.380 0.179 0.000 0.509 106 F N 1.851 121.796 119.950 -0.008 0.000 2.281 106 F HA -0.005 4.520 4.527 -0.004 0.000 0.257 106 F C 0.699 176.496 175.800 -0.005 0.000 1.220 106 F CA 0.974 58.971 58.000 -0.005 0.000 1.038 106 F CB 0.541 39.538 39.000 -0.004 0.000 1.015 106 F HN -0.066 8.490 8.300 0.482 0.033 0.560 107 V N 0.534 120.590 119.914 0.237 0.000 2.364 107 V HA -0.024 4.143 4.120 0.080 0.000 0.272 107 V C -0.188 175.951 176.094 0.076 0.000 1.036 107 V CA 0.894 63.262 62.300 0.113 0.000 0.880 107 V CB -0.270 31.612 31.823 0.099 0.000 0.991 107 V HN -0.073 8.310 8.190 0.320 0.000 0.460 108 E N 5.900 126.129 120.200 0.049 0.000 2.539 108 E HA 0.085 4.453 4.350 0.031 0.000 0.215 108 E C -1.253 175.359 176.600 0.021 0.000 0.965 108 E CA -0.330 56.088 56.400 0.030 0.000 1.019 108 E CB 0.956 30.668 29.700 0.019 0.000 1.059 108 E HN 0.465 8.851 8.360 0.044 0.000 0.496 109 E N 0.338 120.552 120.200 0.023 0.000 2.216 109 E HA -0.030 4.330 4.350 0.017 0.000 0.279 109 E C -0.955 175.656 176.600 0.019 0.000 0.997 109 E CA 0.023 56.435 56.400 0.019 0.000 0.817 109 E CB 0.472 30.183 29.700 0.018 0.000 1.096 109 E HN -0.300 8.076 8.360 0.028 0.000 0.393 110 V N 1.720 121.644 119.914 0.016 0.000 5.775 110 V HA -0.316 3.813 4.120 0.014 0.000 0.276 110 V C -0.307 175.796 176.094 0.015 0.000 0.650 110 V CA 1.133 63.442 62.300 0.015 0.000 0.954 110 V CB -1.975 29.857 31.823 0.015 0.000 1.077 110 V HN 0.497 8.697 8.190 0.016 0.000 0.455 111 E N 4.720 124.928 120.200 0.014 0.000 2.067 111 E HA -0.092 4.266 4.350 0.014 0.000 0.194 111 E C 0.278 176.883 176.600 0.009 0.000 0.950 111 E CA 1.430 57.837 56.400 0.012 0.000 0.872 111 E CB 0.328 30.034 29.700 0.011 0.000 0.877 111 E HN 0.335 8.703 8.360 0.013 0.000 0.470 112 E N -1.297 118.908 120.200 0.009 0.000 3.935 112 E HA -0.007 4.347 4.350 0.007 0.000 0.244 112 E C -0.202 176.402 176.600 0.008 0.000 1.295 112 E CA -0.032 56.372 56.400 0.007 0.000 1.728 112 E CB 0.560 30.263 29.700 0.005 0.000 1.750 112 E HN -0.193 8.173 8.360 0.009 0.000 0.721 113 E N 0.000 120.205 120.200 0.008 0.000 2.725 113 E HA 0.000 4.355 4.350 0.008 0.000 0.291 113 E CA 0.000 56.405 56.400 0.008 0.000 0.976 113 E CB 0.000 29.705 29.700 0.008 0.000 0.812 113 E HN 0.000 8.365 8.360 0.008 0.000 0.440